About [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid
[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid (PubChem CID 23572372) has the molecular formula C44H40B2N4O4
and a molecular weight of 710.45 g/mol. Its IUPAC name is [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid.
Molecular Properties
| Compound Name | [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid |
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| PubChem CID | 23572372 |
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| Molecular Formula | C44H40B2N4O4 |
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| Molecular Weight | 710.45 g/mol |
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| Exact Mass | 710.32 |
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| IUPAC Name | [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid |
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| SMILES | OB(O)c1ccccc1CN(CCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12 |
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| InChI | InChI=1S/C44H40B2N4O4/c51-45(52)39-19-7-1-13-31(39)27-49(29-37-33-15-3-9-21-41(33)47-42-22-10-4-16-34(37)42)25-26-50(28-32-14-2-8-20-40(32)46(53)54)30-38-35-17-5-11-23-43(35)48-44-24-12-6-18-36(38)44/h1-24,51-54H,25-30H2 |
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| InChIKey | LSPXYYWGWRWVFP-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 113.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 710.45 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid (CID 23572372) is [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid is OB(O)c1ccccc1CN(CCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.
What is the InChIKey of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
The InChIKey is LSPXYYWGWRWVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40B2N4O4/c51-45(52)39-19-7-1-13-31(39)27-49(29-37-33-15-3-9-21-41(33)47-42-22-10-4-16-34(37)42)25-26-50(28-32-14-2-8-20-40(32)46(53)54)30-38-35-17-5-11-23-43(35)48-44-24-12-6-18-36(38)44/h1-24,51-54H,25-30H2.
What are the key properties of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid?
[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid has a molecular weight of 710.45 g/mol, XLogP of 5.15, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 23572372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).